Gaussian 09 GINC-KIMIK2029 CBGUSER 000231572 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.18459999999993 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,7,8,5,6,11,12,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:50NNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s1;s2;s11;s12;s13;s14;s15;s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23287.inp" -scrdir="/scratch/" chk=000231572.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231572 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 9 11 4 10 12 4 5 19 6 20 7 21 22 8 23 24 8 25 26 27 28 10 29 30 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 18 43 44 45 46 47 48 49 50 1.5076 1.5007 1.5029 1.5076 1.5007 1.5029 1.5636 1.5458 1.1203 1.5458 1.1203 1.5323 1.1076 1.1086 1.5323 1.1076 1.1086 1.5346 1.106 1.1072 1.106 1.1072 1.5362 1.1125 1.1123 1.1125 1.1123 1.5388 1.1151 1.1116 1.5388 1.1151 1.1116 1.5345 1.108 1.1066 1.5345 1.108 1.1066 1.5268 1.1064 1.1104 1.5268 1.1064 1.1104 1.0957 1.0956 1.0954 1.0957 1.0956 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 3 3 9 4 4 10 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 1 1 1 10 10 29 2 2 2 9 9 31 1 1 1 13 13 33 2 2 2 14 14 35 11 11 11 15 15 37 12 12 12 16 16 39 13 13 13 17 17 41 14 14 14 18 18 43 15 15 15 45 45 46 16 16 16 48 48 49 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 11 11 10 12 12 4 5 19 5 19 19 3 6 20 6 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 109.2949 112.0415 109.6951 109.2944 112.0421 109.6953 109.659 109.9263 111.2307 107.9857 108.5303 109.438 109.6585 109.9267 111.2307 107.9858 108.5305 109.4379 110.8791 109.5734 110.1858 110.5353 110.0401 105.4937 110.879 109.5734 110.1858 110.5352 110.0401 105.4937 111.2431 109.8264 109.8917 109.9576 109.7594 106.0294 111.243 109.8264 109.8917 109.9576 109.7595 106.0295 109.4714 112.7755 108.1224 109.7222 109.3333 107.3365 109.471 112.7755 108.1228 109.7223 109.3334 107.3364 110.7134 108.6629 112.5795 109.024 109.5419 106.1626 110.713 108.6631 112.5796 109.0241 109.542 106.1625 112.0603 110.0949 108.9006 109.5294 110.0821 105.9918 112.0602 110.0949 108.9007 109.5294 110.0822 105.9917 111.8656 109.979 109.0275 109.9794 110.1925 105.6034 111.8656 109.979 109.0275 109.9793 110.1925 105.6036 111.5543 111.0574 111.7253 107.3383 107.4745 107.4656 111.5542 111.0575 111.7253 107.3384 107.4745 107.4657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 9 9 9 11 11 11 3 3 3 11 11 11 3 3 3 9 9 9 10 10 10 12 12 12 4 4 4 12 12 12 4 4 4 10 10 10 1 1 1 5 5 5 19 19 19 1 1 1 4 4 4 19 19 19 2 2 2 3 3 3 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 29 29 29 30 30 30 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 14 43 43 43 44 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 3 3 3 3 3 9 9 9 9 9 9 11 11 11 11 11 11 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 5 19 4 5 19 10 29 30 10 29 30 13 33 34 13 33 34 3 6 20 3 6 20 9 31 32 9 31 32 14 35 36 14 35 36 2 6 20 2 6 20 2 6 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 2 31 32 2 31 32 2 31 32 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 18 43 44 18 43 44 18 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 -58.9468 -177.5198 61.1087 179.2523 60.6793 -60.6922 60.8757 -61.5797 179.9004 -175.9194 61.6252 -56.8946 -163.4316 -43.7256 73.575 74.997 -165.297 -47.9964 -58.9487 -177.5218 61.1064 179.2501 60.677 -60.6947 60.8778 -61.5775 179.9026 -175.9168 61.628 -56.892 -163.4298 -43.7237 73.5769 74.999 -165.2949 -47.9943 58.2388 178.0063 -63.4498 178.006 -62.2265 56.3174 -63.4502 56.3173 174.8612 -179.5667 58.1511 -57.4936 60.8349 -61.4473 -177.0921 -57.1279 -179.4101 64.9452 -179.5668 58.1511 -57.4938 60.8351 -61.447 -177.0919 -57.1279 -179.41 64.9452 -56.4772 -178.4449 65.2846 65.243 -56.7246 -172.9951 -178.6353 59.397 -56.8735 -56.4773 -178.4449 65.2845 65.243 -56.7246 -172.9952 -178.6354 59.3971 -56.8735 53.5338 175.4252 -68.3049 175.4253 -62.6833 53.5866 -68.3049 53.5864 169.8563 -61.9399 62.3191 179.7865 62.3193 -173.4217 -55.9543 179.7868 -55.9542 61.5132 65.6924 -56.4712 -172.278 -53.7967 -175.9603 68.2329 -169.5709 68.2655 -47.5413 65.695 -56.4685 -172.2753 -53.7942 -175.9577 68.2356 -169.5684 68.2681 -47.5386 179.5823 57.0594 -58.289 -57.9321 179.5449 64.1966 58.2301 -64.2929 -179.6412 179.583 57.0601 -58.2883 -57.9315 179.5456 64.1971 58.2306 -64.2923 -179.6407 60.2713 179.9695 -60.056 -177.206 -57.5077 62.4667 -61.1878 58.5104 178.4849 60.2713 179.9696 -60.0559 -177.206 -57.5077 62.4668 -61.1877 58.5105 178.4851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 300 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 72864 LenC2= 13374 LenP2D= 41902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.91D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00260 0.00286 0.00310 0.00337 0.00411 0.00424 0.00436 0.00450 0.00491 0.00564 0.00663 0.00712 0.01145 0.01786 0.01856 0.02127 0.02845 0.03339 0.03369 0.03490 0.03524 0.03656 0.03736 0.03957 0.03989 0.04120 0.04328 0.04511 0.04616 0.04750 0.04782 0.04789 0.04806 0.04817 0.04870 0.04931 0.05385 0.05435 0.05468 0.05483 0.05485 0.05500 0.05518 0.05535 0.05540 0.05677 0.05785 0.06234 0.07004 0.07916 0.08019 0.08235 0.08327 0.08380 0.08402 0.08417 0.08444 0.08472 0.08685 0.08976 0.09051 0.09395 0.09450 0.10771 0.11427 0.12035 0.12221 0.12237 0.12326 0.12397 0.12925 0.12934 0.13895 0.15061 0.15293 0.15848 0.15977 0.16000 0.16000 0.16000 0.16038 0.16580 0.17737 0.18337 0.19943 0.20440 0.20916 0.21857 0.21879 0.21890 0.22317 0.23702 0.25586 0.26054 0.27104 0.27602 0.27946 0.28251 0.28633 0.28798 0.28812 0.29015 0.29200 0.29529 0.29720 0.30308 0.31163 0.31530 0.31546 0.31838 0.32052 0.32074 0.32174 0.32332 0.32340 0.32349 0.32429 0.32432 0.32555 0.32625 0.32635 0.32694 0.32788 0.32802 0.32843 0.32855 0.32885 0.32895 0.32946 0.32965 0.32981 0.33026 0.33068 0.33118 0.34148 0.34163 0.34169 0.34181 0.34201 0.34528 0.34854 0.37643 0.39823 RFO step: Lambda=-5.17532232D-09. 1 2 0.00052877 0.00000016 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 2.83375 2.79992 2.81287 2.83375 2.79991 2.81286 2.95464 2.92823 2.12429 2.92823 2.12429 2.91757 2.09596 2.08696 2.91757 2.09596 2.08696 2.90819 2.09229 2.09689 2.09229 2.09689 2.88911 2.11830 2.08642 2.11830 2.08642 2.92400 2.08448 2.12173 2.92401 2.08447 2.12173 2.91974 2.09438 2.09713 2.91974 2.09438 2.09713 2.91656 2.09611 2.09054 2.91656 2.09611 2.09054 2.09192 2.08967 2.09199 2.09192 2.08967 2.09199 1.91378 1.99867 1.94518 1.91377 1.99874 1.94519 1.91858 1.94898 1.92074 1.92495 1.85747 1.89072 1.91854 1.94901 1.92075 1.92495 1.85748 1.89072 1.96030 1.89439 1.92488 1.92232 1.88978 1.87016 1.96031 1.89439 1.92487 1.92231 1.88978 1.87016 1.93485 1.91353 1.90969 1.93177 1.90784 1.86476 1.93485 1.91352 1.90969 1.93177 1.90784 1.86476 1.93740 1.94331 1.90632 1.90059 1.89243 1.88229 1.93739 1.94332 1.90632 1.90060 1.89243 1.88229 1.98695 1.88953 1.94087 1.86896 1.90342 1.86903 1.98693 1.88954 1.94088 1.86897 1.90342 1.86903 1.98135 1.93843 1.87287 1.91209 1.90940 1.84409 1.98135 1.93843 1.87287 1.91208 1.90940 1.84409 1.96770 1.90103 1.90145 1.91620 1.92655 1.84680 1.96770 1.90103 1.90145 1.91620 1.92656 1.84680 1.93770 1.94494 1.94213 1.87936 1.87635 1.88033 1.93770 1.94494 1.94213 1.87936 1.87635 1.88033 -1.00953 3.13127 1.03081 3.07224 0.92986 -1.17061 1.01593 -1.10463 3.10169 -3.03572 1.12691 -0.94995 -3.01415 -0.93806 1.11062 1.08402 -3.12308 -1.07439 -1.00959 3.13122 1.03074 3.07212 0.92975 -1.17073 1.01600 -1.10456 3.10177 -3.03556 1.12706 -0.94980 -3.01412 -0.93804 1.11066 1.08401 -3.12310 -1.07440 1.01471 -3.11199 -1.06481 -3.11199 -0.95550 1.09168 -1.06481 1.09168 3.13886 3.11263 0.98294 -1.06091 0.97389 -1.15580 3.08354 -1.05260 3.10090 1.05705 3.11259 0.98289 -1.06095 0.97388 -1.15581 3.08352 -1.05262 3.10088 1.05703 -0.97929 -3.11726 1.12616 1.13444 -1.00352 -3.04329 -3.10902 1.03620 -1.00356 -0.97928 -3.11724 1.12618 1.13446 -1.00351 -3.04327 -3.10899 1.03622 -1.00354 0.96299 3.09032 -1.14356 3.09032 -1.06554 0.98376 -1.14356 0.98376 3.03307 -1.02760 1.11780 -3.12165 1.11780 -3.01998 -0.97625 -3.12165 -0.97624 1.06749 0.97065 -1.19311 3.08256 -1.11712 3.00230 0.99479 -3.13396 0.98546 -1.02205 0.97067 -1.19309 3.08259 -1.11710 3.00233 0.99482 -3.13394 0.98549 -1.02202 3.12470 0.99323 -1.01348 -0.98047 -3.11194 1.16453 1.03344 -1.09803 -3.10474 3.12476 0.99329 -1.01342 -0.98041 -3.11188 1.16459 1.03349 -1.09798 -3.10469 1.04500 3.13987 -1.04420 -3.11528 -1.02041 1.07870 -1.08592 1.00896 3.10807 1.04503 3.13990 -1.04417 -3.11526 -1.02038 1.07873 -1.08589 1.00898 3.10810 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00001 0.00003 0.00000 0.00000 -0.00005 -0.00007 -0.00008 -0.00001 -0.00003 -0.00004 -0.00001 -0.00003 -0.00004 -0.00008 -0.00011 -0.00011 0.00054 0.00056 0.00056 0.00055 0.00056 0.00057 0.00058 0.00060 0.00060 0.00056 0.00058 0.00058 0.00057 0.00058 0.00059 0.00060 0.00062 0.00062 0.00033 0.00032 0.00032 0.00032 0.00031 0.00032 0.00035 0.00034 0.00035 0.00033 0.00032 0.00033 0.00032 0.00031 0.00032 0.00036 0.00035 0.00036 2.83377 2.79993 2.81292 2.83376 2.79992 2.81292 2.95459 2.92823 2.12430 2.92823 2.12430 2.91758 2.09596 2.08696 2.91759 2.09596 2.08696 2.90819 2.09229 2.09689 2.09229 2.09689 2.88911 2.11831 2.08642 2.11831 2.08642 2.92400 2.08448 2.12171 2.92400 2.08448 2.12171 2.91975 2.09438 2.09712 2.91975 2.09438 2.09712 2.91655 2.09613 2.09054 2.91655 2.09613 2.09054 2.09193 2.08967 2.09199 2.09193 2.08967 2.09199 1.91377 1.99856 1.94516 1.91375 1.99861 1.94519 1.91861 1.94897 1.92070 1.92496 1.85749 1.89073 1.91858 1.94898 1.92070 1.92497 1.85750 1.89072 1.96030 1.89437 1.92488 1.92231 1.88980 1.87017 1.96030 1.89437 1.92487 1.92230 1.88980 1.87018 1.93485 1.91351 1.90967 1.93179 1.90783 1.86477 1.93485 1.91351 1.90967 1.93179 1.90784 1.86477 1.93743 1.94329 1.90631 1.90061 1.89242 1.88229 1.93742 1.94329 1.90632 1.90061 1.89242 1.88229 1.98695 1.88953 1.94079 1.86900 1.90344 1.86907 1.98693 1.88952 1.94081 1.86901 1.90344 1.86907 1.98129 1.93844 1.87286 1.91213 1.90940 1.84410 1.98129 1.93844 1.87287 1.91213 1.90940 1.84409 1.96774 1.90101 1.90139 1.91617 1.92658 1.84683 1.96774 1.90101 1.90139 1.91617 1.92659 1.84683 1.93769 1.94491 1.94215 1.87937 1.87635 1.88034 1.93769 1.94491 1.94215 1.87937 1.87635 1.88035 -1.00948 3.13131 1.03088 3.07240 0.93000 -1.17043 1.01586 -1.10472 3.10163 -3.03595 1.12665 -0.95019 -3.01452 -0.93839 1.11029 1.08377 -3.12329 -1.07460 -1.00956 3.13123 1.03080 3.07227 0.92988 -1.17056 1.01595 -1.10463 3.10171 -3.03580 1.12680 -0.95004 -3.01442 -0.93830 1.11039 1.08384 -3.12322 -1.07453 1.01469 -3.11200 -1.06480 -3.11200 -0.95551 1.09170 -1.06480 1.09169 3.13890 3.11265 0.98299 -1.06087 0.97388 -1.15578 3.08355 -1.05264 3.10088 1.05703 3.11262 0.98296 -1.06090 0.97388 -1.15579 3.08354 -1.05265 3.10087 1.05701 -0.97927 -3.11726 1.12617 1.13443 -1.00355 -3.04331 -3.10900 1.03619 -1.00357 -0.97926 -3.11725 1.12618 1.13444 -1.00354 -3.04330 -3.10899 1.03621 -1.00355 0.96297 3.09030 -1.14356 3.09030 -1.06556 0.98377 -1.14356 0.98377 3.03310 -1.02756 1.11784 -3.12162 1.11784 -3.01994 -0.97621 -3.12162 -0.97621 1.06752 0.97070 -1.19309 3.08257 -1.11709 3.00230 0.99479 -3.13400 0.98540 -1.02212 0.97066 -1.19312 3.08255 -1.11711 3.00229 0.99478 -3.13402 0.98538 -1.02213 3.12525 0.99379 -1.01292 -0.97992 -3.11137 1.16510 1.03402 -1.09743 -3.10414 3.12533 0.99387 -1.01284 -0.97985 -3.11130 1.16518 1.03409 -1.09736 -3.10407 1.04533 3.14019 -1.04387 -3.11497 -1.02010 1.07902 -1.08556 1.00930 3.10842 1.04536 3.14022 -1.04384 -3.11493 -1.02007 1.07905 -1.08553 1.00933 3.10846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.003090 0.000529 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.533730e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 9 11 4 10 12 4 5 19 6 20 7 21 22 8 23 24 8 25 26 27 28 10 29 30 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 18 43 44 45 46 47 48 49 50 1.4996 1.4817 1.4885 1.4996 1.4817 1.4885 1.5635 1.5496 1.1241 1.5496 1.1241 1.5439 1.1091 1.1044 1.5439 1.1091 1.1044 1.5389 1.1072 1.1096 1.1072 1.1096 1.5289 1.121 1.1041 1.121 1.1041 1.5473 1.1031 1.1228 1.5473 1.1031 1.1228 1.5451 1.1083 1.1098 1.5451 1.1083 1.1098 1.5434 1.1092 1.1063 1.5434 1.1092 1.1063 1.107 1.1058 1.107 1.107 1.1058 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 3 3 9 4 4 10 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 1 1 1 10 10 29 2 2 2 9 9 31 1 1 1 13 13 33 2 2 2 14 14 35 11 11 11 15 15 37 12 12 12 16 16 39 13 13 13 17 17 41 14 14 14 18 18 43 15 15 15 45 45 46 16 16 16 48 48 49 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 11 11 10 12 12 4 5 19 5 19 19 3 6 20 6 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 109.6516 114.5156 111.4504 109.6509 114.5192 111.4511 109.9263 111.6685 110.0504 110.2916 106.4251 108.3304 109.9244 111.6698 110.0509 110.2915 106.4256 108.33 112.317 108.5405 110.2872 110.1408 108.2765 107.1521 112.3173 108.5407 110.2868 110.1405 108.2765 107.1524 110.8585 109.637 109.4174 110.682 109.311 106.843 110.8585 109.6368 109.4174 110.6822 109.3111 106.8429 111.0049 111.3437 109.2238 108.8959 108.4285 107.8473 111.0045 111.3438 109.2241 108.8962 108.4283 107.8471 113.8441 108.2622 111.2034 107.0836 109.0582 107.0877 113.843 108.2626 111.2042 107.0839 109.0579 107.0877 113.5228 111.064 107.3074 109.5545 109.4004 105.6587 113.523 111.0637 107.3077 109.5544 109.4005 105.6585 112.7408 108.9208 108.9452 109.7901 110.3835 105.814 112.7408 108.9208 108.9451 109.7901 110.3838 105.8139 111.022 111.4367 111.2759 107.6793 107.5071 107.735 111.0219 111.4367 111.2759 107.6793 107.5071 107.7351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 9 9 9 11 11 11 3 3 3 11 11 11 3 3 3 9 9 9 10 10 10 12 12 12 4 4 4 12 12 12 4 4 4 10 10 10 1 1 1 5 5 5 19 19 19 1 1 1 4 4 4 19 19 19 2 2 2 3 3 3 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 29 29 29 30 30 30 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 14 43 43 43 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 3 3 3 3 3 9 9 9 9 9 9 11 11 11 11 11 11 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 5 19 4 5 19 10 29 30 10 29 30 13 33 34 13 33 34 3 6 20 3 6 20 9 31 32 9 31 32 14 35 36 14 35 36 2 6 20 2 6 20 2 6 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 2 31 32 2 31 32 2 31 32 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 18 43 44 18 43 44 18 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 -57.842 179.4088 59.0609 176.0261 53.2769 -67.071 58.2084 -63.2906 177.714 -173.9339 64.5671 -54.4283 -172.698 -53.7471 63.6339 62.1099 -178.9392 -61.5582 -57.8454 179.4059 59.0573 176.0196 53.2709 -67.0777 58.2128 -63.2864 177.718 -173.9248 64.576 -54.4195 -172.6965 -53.7456 63.636 62.109 -178.9402 -61.5586 58.1385 -178.3037 -61.009 -178.304 -54.7462 62.5485 -61.0092 62.5487 179.8433 178.3404 56.318 -60.7857 55.8 -66.2224 176.6739 -60.3093 177.6683 60.5646 178.338 56.3157 -60.7882 55.7991 -66.2232 176.6729 -60.3106 177.6671 60.5632 -56.1093 -178.6057 64.5242 64.9988 -57.4976 -174.3677 -178.1335 59.3701 -57.5 -56.1084 -178.605 64.5251 64.9999 -57.4966 -174.3665 -178.1323 59.3712 -57.4987 55.1752 177.062 -65.5214 177.0621 -61.051 56.3655 -65.5214 56.3655 173.782 -58.8771 64.0455 -178.8572 64.0454 -173.032 -55.9347 -178.8573 -55.9346 61.1626 55.6142 -68.3604 176.6178 -64.0063 172.0191 56.9973 -179.5624 56.463 -58.5589 55.6154 -68.359 176.6194 -64.0051 172.0206 56.9989 -179.5613 56.4643 -58.5573 179.0324 56.9081 -58.0682 -56.1766 -178.3009 66.7228 59.2119 -62.9124 -177.8887 179.0357 56.9114 -58.0647 -56.1735 -178.2978 66.7261 59.2147 -62.9096 -177.8857 59.8741 179.9014 -59.8282 -178.4926 -58.4653 61.8051 -62.2184 57.8089 178.0793 59.8757 179.903 -59.8264 -178.491 -58.4637 61.8069 -62.2167 57.8106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:17,18,15,16,13,14,7,8,5,6,11,12,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:50NNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s1;s2;s11;s12;s13;s14;s15;s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.924936 0.000000 1.507570 2.510740 0.000000 2.510750 1.507569 1.563648 0.000000 2.500153 3.852580 1.545811 2.515399 0.000000 3.852587 2.500157 2.515400 1.545809 2.941178 0.000000 3.860856 4.363180 2.534900 2.969091 1.532272 2.531160 0.000000 4.363183 3.860858 2.969094 2.534898 2.531161 1.532273 1.534590 0.000000 1.500712 2.479728 2.453580 2.901919 3.825382 4.293329 4.988174 5.217525 0.000000 2.479734 1.500712 2.901917 2.453571 4.293317 3.825379 5.217518 4.988163 1.536223 0.000000 1.502883 4.322433 2.496389 3.867636 2.970096 5.011596 4.375380 5.279910 2.455808 3.812485 0.000000 4.322450 1.502880 3.867631 2.496394 5.011601 2.970089 5.279908 4.375382 3.812478 2.455809 5.772406 0.000000 2.502464 5.295840 3.834963 4.993900 4.223473 6.302416 5.717581 6.571422 3.087442 4.407008 1.538760 6.643145 0.000000 5.295836 2.502455 4.993872 3.834957 6.302399 4.223455 6.571398 5.717570 4.406990 3.087459 6.643110 1.538760 7.447673 0.000000 3.058989 5.758140 4.287057 5.237962 4.319954 6.557337 5.837087 6.619044 3.907877 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3.815321 3.100672 2.473710 2.498770 3.088588 1.780195 0.000000 2.158896 2.761283 2.736779 3.320947 4.168978 4.531462 5.191700 5.516940 1.120958 2.168859 2.773321 4.094494 3.478954 4.449829 4.425577 4.302289 5.539532 5.329762 2.503093 3.973569 4.697894 4.363896 4.410016 5.235745 6.168833 5.127438 6.410056 5.986958 0.000000 2.119331 3.422085 3.397570 3.875390 4.635736 5.365676 5.942146 6.223330 1.104087 2.150259 2.652480 4.597680 2.596352 4.991679 3.103776 5.299933 4.009751 6.221936 3.710305 4.041880 4.766452 4.838827 5.577158 5.958390 6.800383 6.171232 7.248105 6.394447 1.798382 0.000000 2.761296 2.158894 3.320902 2.736728 4.531391 4.168931 5.516874 5.191642 2.168862 1.120957 4.094567 2.773403 4.450033 3.479056 4.302561 4.425656 5.330148 5.539579 3.973546 2.503007 4.409920 5.235681 4.697870 4.363845 6.409986 5.986897 6.168778 5.127377 3.093056 2.449305 0.000000 3.422090 2.119330 3.875383 3.397560 5.365657 4.635752 6.223326 5.942152 2.150256 1.104087 4.597680 2.652424 4.991761 2.596268 5.300066 3.103775 6.222173 4.009680 4.041900 3.710258 5.577109 5.958377 4.766494 4.838841 7.248096 6.394450 6.800396 6.171229 2.449299 2.468817 1.798379 0.000000 2.112207 4.915986 2.702285 4.126927 2.525615 5.130673 3.979750 5.041328 3.396014 4.589355 1.103057 6.331780 2.147954 7.365842 2.828351 7.575091 4.239601 8.855988 3.151597 4.233773 2.671273 1.951448 5.415325 6.098880 4.368200 4.294659 6.025090 5.202690 3.757279 3.667753 4.757637 5.488158 0.000000 2.164528 4.597198 2.832502 4.273775 3.379344 5.312828 4.639981 5.622319 2.749290 4.191806 1.122771 6.083424 2.188457 6.816475 3.541716 6.713914 4.757208 7.840584 2.705771 4.743021 3.930766 2.895297 5.280530 6.298728 5.286302 4.581653 6.540151 6.051988 2.594288 3.036822 4.723085 4.837248 1.790299 0.000000 4.916026 2.112208 4.126925 2.702341 5.130721 2.525677 5.041378 3.979859 4.589343 3.396017 6.331750 1.103056 7.365925 2.147960 7.575357 2.828350 8.856345 4.239623 4.233685 3.151739 5.415417 6.098907 2.671200 1.951602 6.025165 5.202671 4.368294 4.294841 4.757568 5.488155 3.757343 3.667713 6.759394 6.559370 0.000000 4.597356 2.164534 4.273862 2.832589 5.312960 3.379381 5.622427 4.640092 4.191862 2.749312 6.083582 1.122771 6.816773 2.188455 6.714395 3.541715 7.841179 4.757206 4.743032 2.705957 5.280704 6.298853 3.930719 2.895313 6.540286 6.052036 5.286381 4.581835 4.723074 4.837311 2.594403 3.036736 6.559573 6.560375 1.790298 0.000000 2.893759 5.253486 4.311256 5.316105 5.080992 6.729717 6.552705 7.242946 2.796098 4.158354 2.203452 6.562404 1.108297 7.048427 2.182157 7.224615 2.788389 8.109157 4.575072 5.427550 5.172732 4.841759 6.919835 7.504051 7.199737 6.753460 8.287106 7.399111 3.117414 2.085880 4.330767 4.542555 3.081027 2.515885 7.362919 6.783964 0.000000 3.464452 6.283505 4.660555 5.950065 4.902796 7.201393 6.375295 7.356105 4.021203 5.437877 2.155788 7.683606 1.109751 8.394732 2.181248 8.552955 2.810344 9.569461 4.952456 6.011047 4.944448 4.340487 7.420424 8.098523 6.783807 6.595078 8.370142 7.481854 4.303533 3.618727 5.554980 6.029331 2.421560 2.472177 8.346862 7.885167 1.767428 0.000000 5.253432 2.893725 5.316026 4.311251 6.729673 5.081014 7.242922 6.552749 4.158227 2.796054 6.562294 2.203451 7.048441 1.108297 7.224816 2.182156 8.109498 2.788363 5.427407 4.575131 6.919827 7.503977 5.172688 4.841847 8.287099 7.399033 7.199784 6.753562 4.330533 4.542446 3.117516 2.085742 7.362848 6.783692 3.081031 2.515887 6.620506 8.100209 0.000000 6.283503 3.464443 5.950033 4.660603 7.201419 4.902869 7.356149 6.375418 5.437792 4.021182 7.683531 2.155793 8.394784 1.109751 8.553232 2.181249 9.569870 2.810366 6.010919 4.952597 7.420505 8.098514 4.944407 4.340649 8.370217 7.481821 6.783930 6.595285 5.554784 6.029258 4.303642 3.618618 8.346835 7.884895 2.421583 2.472168 8.100233 9.440877 1.767427 0.000000 3.338974 5.988429 4.450146 5.362886 4.375306 6.626913 5.867829 6.576343 4.269470 5.199061 2.801818 7.180407 2.174626 8.162237 1.109214 8.743785 2.184402 9.917893 5.247946 4.955194 3.846184 4.174676 7.206872 7.352998 6.129545 6.492295 7.646779 6.329144 5.068580 3.965847 4.839354 6.018905 2.594276 3.820379 7.839426 7.039043 3.092113 2.522807 7.876016 9.060936 0.000000 2.694133 4.850406 4.031174 4.593613 4.520326 6.055054 6.005989 6.391195 3.110720 3.802158 2.810106 5.919822 2.172761 6.734069 1.106265 7.417886 2.189797 8.493128 4.850040 4.167165 4.076849 4.648303 6.638930 6.636253 6.533680 6.603546 7.498330 6.170231 4.085959 2.626450 3.320687 4.501427 3.185164 3.829609 6.733682 5.731189 2.549172 3.089550 6.314713 7.617216 1.767195 0.000000 5.988359 3.339025 5.362813 4.450201 6.626874 4.375420 6.576338 5.867936 5.198981 4.269506 7.180174 2.801848 8.162088 2.174626 8.743837 1.109214 9.918030 2.184403 4.955027 5.248060 7.206877 7.352913 3.846209 4.174921 7.646785 6.329068 6.129668 6.492461 4.839178 6.018841 5.068688 3.965889 7.839212 7.038608 2.594301 3.820393 7.875862 9.060696 3.092112 2.522789 9.222159 8.024927 0.000000 4.850185 2.694089 4.593385 4.031085 6.054837 4.520290 6.391012 6.005916 3.801969 3.110702 5.919441 2.810080 6.733777 2.172758 7.417767 1.106265 8.493106 2.189801 4.166865 4.849997 6.638747 6.635991 4.076768 4.648383 7.498148 6.169999 6.533627 6.603518 3.320389 4.501286 4.086011 2.626529 6.733307 5.730633 3.185112 3.829594 6.314441 7.616844 2.549190 3.089548 8.024743 6.771790 1.767194 0.000000 4.720861 6.862226 6.204839 6.909546 6.778318 8.415958 8.312205 8.842523 4.667886 5.555913 4.288070 7.915064 2.839082 8.379098 2.198464 8.905114 1.106998 9.684094 6.774149 6.625830 6.467701 6.647479 8.853833 9.020494 8.823319 8.763955 9.944039 8.701151 5.337630 3.710972 5.217035 5.863231 4.806081 4.951121 8.844539 7.794813 2.602293 3.179023 7.727605 9.298011 3.110839 2.559992 9.683128 8.168361 0.000000 5.136127 7.351444 6.481686 7.107917 6.725636 8.535408 8.224516 8.718970 5.475845 6.194074 4.782372 8.333168 3.535434 9.034081 2.202795 9.760712 1.105804 10.691154 7.262968 6.582342 6.150956 6.640571 9.152630 9.092089 8.561506 8.861465 9.816984 8.375702 6.334271 4.720320 5.614937 6.711217 4.948118 5.682511 9.194770 8.025808 3.808930 3.824878 8.459150 9.869609 2.534109 2.537647 10.454681 9.112660 1.786548 0.000000 5.118679 7.714673 6.485152 7.445480 6.678325 8.837022 8.208263 8.974649 5.515565 6.599414 4.282097 8.904254 2.842631 9.574175 2.201700 10.045778 1.107033 10.966248 7.065272 7.149622 6.319859 6.319257 9.288427 9.561811 8.521413 8.676255 10.053433 8.811463 6.129787 4.764078 6.302071 7.105898 4.431361 4.943917 9.718394 8.808109 3.144370 2.629081 9.059447 10.522937 2.553704 3.115850 10.704199 9.242756 1.785575 1.787210 0.000000 6.861945 4.720785 6.909302 6.204760 8.415742 6.778325 8.842372 8.312196 5.555592 4.667766 7.914617 4.288062 8.378717 2.839092 8.904948 2.198463 9.684039 1.106999 6.625508 6.774130 8.853661 9.020207 6.467646 6.647624 9.943896 8.700937 8.823346 8.764007 5.216563 5.862913 5.337644 3.710848 8.844129 7.794174 4.806093 4.951119 7.727197 9.297550 2.602277 3.179076 9.682931 8.168303 3.110839 2.559985 9.123018 10.212941 10.513474 0.000000 7.351202 5.136108 7.107710 6.481652 8.535221 6.725689 8.718845 8.224543 6.193833 5.475800 8.332713 4.782377 9.033677 3.535434 9.760526 2.202796 10.691053 1.105804 6.582048 7.262989 9.152490 9.091828 6.150945 6.640772 9.816863 8.375509 8.561569 8.861550 5.614559 6.710988 6.334324 4.720310 9.194335 8.025141 4.948130 5.682510 8.458732 9.869094 3.808917 3.824888 10.454455 9.112613 2.534102 2.537664 10.212897 11.315490 11.437155 1.786548 0.000000 7.714505 5.118658 7.445343 6.485163 8.836938 6.678430 8.974633 8.208384 6.599186 5.515489 8.903925 4.282107 9.573918 2.842616 10.045754 2.201700 10.966327 1.107033 7.149392 7.065354 9.288394 9.561661 6.319876 6.319506 10.053437 8.811371 8.521573 8.676447 6.301708 7.105665 6.129833 4.763958 9.718110 8.807566 4.431413 4.943909 9.059153 10.522594 3.144308 2.629090 10.704150 9.242852 2.553716 3.115853 10.513598 11.437348 11.830082 1.785574 1.787211 0.000000 0.4489445 0.2411340 0.1737484 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 235 235 235 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 72864 LenC2= 13379 LenP2D= 41895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.14D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 235 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -736.893343607335 -737.029877099238 -0.136533491903 -737.337551966864 -0.307674867626 -737.337170244369 0.000381722495 -737.340339608757 -0.003169364388 -737.340461650858 -0.000122042101 -737.340473514788 -0.000011863930 -737.341006656697 -0.000533141909 -737.341007601072 -0.000000944374 -737.341007591078 0.000000009994 -737.341007729907 -0.000000138829 -737.341007731179 -0.000000001272 -737.341007731487 -0.000000000308 -737.341007731463 0.000000000024 -737.341007731507 -0.000000000044 -737.341007732 15 7.334796471429e+02 -4.619553748447e+03 1.694561346189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274121. IVT= 200186 IEndB= 200186 NGot= 939524096 MDV= 492602916 LenX= 492602916 LenY= 492542939 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83161274e-05 1.56599319e-01 3.07225421e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004485756 -0.000116868 -0.016610975 -0.004486850 -0.000121795 0.016610740 -0.006379452 -0.004075251 0.016088807 0.006377377 -0.004071271 -0.016090075 -0.004218874 -0.000257218 -0.004116899 0.004218019 -0.000257785 0.004117176 -0.003162340 0.007107783 -0.000709563 0.003164556 0.007105403 0.000711637 -0.005641568 -0.001377082 0.012501240 0.005641696 -0.001372367 -0.012501102 -0.001919610 0.002453310 0.005972377 0.001920450 0.002453587 -0.005971351 0.000746114 0.003022362 -0.002240484 -0.000745970 0.003021345 0.002242549 0.004150194 0.000227726 0.004244466 -0.004149247 0.000229356 -0.004244710 -0.002588217 0.000780122 0.004180173 0.002588536 0.000780923 -0.004178614 0.001314356 -0.000772812 0.000873607 -0.001313778 -0.000772251 -0.000873795 0.001845204 -0.001485820 0.001135257 0.003741841 0.003861831 0.000537501 -0.001845422 -0.001484849 -0.001136301 -0.003741835 0.003862458 -0.000536531 -0.000761815 0.000983158 0.000345550 0.001143694 -0.001034605 -0.001246370 0.000761716 0.000983320 -0.000345263 -0.001143938 -0.001035148 0.001246410 0.001365080 0.002682613 -0.002857373 0.003664436 0.003154920 0.000137930 -0.001364713 0.002682269 0.002857854 -0.003664217 0.003155730 -0.000137320 0.001002519 -0.009660883 0.000838179 0.004895706 -0.001107872 -0.003638838 -0.001003131 -0.009660428 -0.000841420 -0.004895236 -0.001109063 0.003639380 -0.001198213 -0.000308916 -0.000079999 -0.001916557 0.000296532 -0.001041771 0.001198191 -0.000308156 0.000079723 0.001916315 0.000296072 0.001041315 -0.001176944 0.001526491 -0.001833758 -0.000948173 -0.000411936 -0.002664467 0.001177229 0.001525824 0.001834313 0.000947964 -0.000413057 0.002663854 0.003527058 -0.006242314 0.000460918 -0.003250496 0.001326354 0.006147237 -0.005336815 -0.000573195 -0.005324084 -0.003527527 -0.006241881 -0.000463286 0.003250748 0.001328616 -0.006147200 0.005336181 -0.000575281 0.005323354 0.016610975 0.004347550 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -737.346789064265 -737.346837425080 -0.000048360815 -737.347570183261 -0.000732758181 -737.347571649890 -0.000001466630 -737.347571627326 0.000000022565 -737.347571806902 -0.000000179577 -737.347571808535 -0.000000001633 -737.347571808867 -0.000000000332 -737.347571808874 -0.000000000007 -737.347571808902 -0.000000000028 -737.347571809 10 7.332662752104e+02 -4.610892483118e+03 1.690321990721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274121. IVT= 200186 IEndB= 200186 NGot= 939524096 MDV= 492602916 LenX= 492602916 LenY= 492542939 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.976666 -13.976665 -9.914401 -9.914333 -9.906797 -9.906795 -9.904583 -9.904487 -9.885564 -9.885475 -9.883875 -9.883874 -9.883134 -9.883131 -9.878163 -9.878163 -9.873913 -9.873912 -0.846087 -0.809306 -0.739052 -0.707118 -0.700642 -0.669133 -0.659172 -0.655945 -0.632368 -0.598880 -0.562595 -0.558191 -0.546885 -0.524493 -0.509928 -0.492270 -0.489587 -0.478100 -0.444242 -0.416491 -0.413713 -0.400363 -0.400263 -0.390623 -0.389844 -0.381017 -0.373976 -0.369047 -0.367884 -0.362647 -0.352203 -0.351935 -0.335281 -0.327661 -0.322958 -0.319608 -0.315817 -0.304490 -0.295505 -0.294928 -0.294280 -0.291262 -0.280458 -0.277455 -0.275261 -0.273547 -0.271359 -0.269090 -0.268798 -0.252858 -0.246265 -0.154687 -0.154358 0.072599 0.084933 0.087713 0.092791 0.098940 0.102267 0.111004 0.113634 0.114097 0.114148 0.122055 0.128421 0.131797 0.135692 0.136657 0.139711 0.143502 0.151449 0.152400 0.156789 0.163522 0.167255 0.169765 0.172595 0.174405 0.175481 0.176325 0.184222 0.186432 0.191216 0.195265 0.197438 0.200372 0.204713 0.207009 0.210196 0.210519 0.214562 0.216560 0.224590 0.228684 0.231467 0.238077 0.240159 0.248402 0.251994 0.252797 0.254884 0.266805 0.276519 0.278403 0.286852 0.287794 0.293268 0.297441 0.309306 0.312731 0.312768 0.323411 0.324205 0.336505 0.341397 0.350062 0.352430 0.366245 0.369260 0.374765 0.389495 0.391232 0.399202 0.401320 0.408547 0.418513 0.420466 0.421038 0.427972 0.440155 0.445191 0.450353 0.463910 0.470403 0.472154 0.487700 0.488058 0.502095 0.504933 0.525267 0.534623 0.543909 0.572762 0.574958 0.604400 0.619149 0.630122 0.634243 0.671987 0.694061 0.729828 0.755453 0.774769 0.816760 0.839474 0.843644 0.864828 0.869198 0.878646 0.911624 0.915305 0.936747 0.949022 0.954811 0.960313 0.967243 0.987028 0.994483 1.007812 1.014258 1.035674 1.039185 1.050616 1.052911 1.067717 1.069155 1.077766 1.095917 1.101953 1.105309 1.113899 1.117445 1.120590 1.123568 1.146893 1.151944 1.164518 1.178821 1.185723 1.209511 1.217136 1.239334 1.245201 1.254637 1.266608 1.275782 1.288594 1.323088 1.324436 1.349000 1.370269 1.424484 1.431377 1.462614 1.478186 1.578830 1.674252 1.708243 22.470378 22.522959 22.531660 22.573732 22.597092 22.609751 22.626582 22.634381 22.653392 22.663269 22.669721 22.681638 22.682918 22.694038 22.708153 22.736562 31.581104 31.609754 22.048543 22.048886 15.959397 15.957889 15.958125 15.958134 15.957497 15.955868 15.958663 15.957330 15.957833 15.957846 15.956719 15.956886 15.958879 15.958887 15.957745 15.957770 1.625531 1.771709 1.336698 1.352163 1.379469 1.462368 1.432077 1.422746 1.452265 1.519673 1.422253 1.379177 1.479028 1.354730 1.317526 1.218624 1.371875 1.210515 1.020003 1.002490 1.159493 1.011715 1.002387 1.063630 0.962419 1.152884 1.059717 1.037442 1.133776 1.062495 1.157461 1.123700 1.123778 1.124349 1.243833 1.196830 1.330987 1.177068 1.174894 1.191224 1.324105 1.191633 1.320927 1.302002 1.217016 1.242120 1.091613 1.126119 1.103778 1.510242 1.449031 1.694863 1.615791 1.271023 1.116644 1.160675 1.072690 1.175678 0.990632 1.023505 1.142376 1.087094 1.303987 1.266560 1.048823 1.172940 1.169712 1.130958 0.941287 1.008887 1.419549 1.209346 1.233133 1.187206 1.221138 1.263746 1.351824 1.098226 0.996554 1.247494 1.037880 1.234083 1.207964 1.204099 1.458999 1.084552 1.290517 1.389115 1.480806 1.166621 1.235603 1.370809 1.316987 1.417915 1.513793 1.355436 1.505256 1.388721 1.526833 1.789164 1.628337 1.509075 1.397185 1.298594 1.359800 1.509223 1.455634 1.379272 1.559515 1.687033 1.599981 1.656396 1.575561 1.565453 1.541859 1.480458 1.768609 1.412508 1.578203 1.722259 1.985434 1.743256 1.874084 1.754870 2.102668 2.420643 1.786189 2.229236 1.946175 2.212315 2.297745 1.841167 2.326568 2.424368 2.043537 2.165199 2.391744 2.258673 2.252104 2.336179 2.157141 2.356213 2.404396 1.837333 1.902489 2.103191 1.952470 1.990719 1.684861 2.170872 1.840097 1.836551 1.931353 2.304694 2.532753 2.742892 2.902543 2.866310 3.018157 2.793837 2.815050 2.922207 3.011907 2.831452 3.033396 2.725764 2.968591 2.961112 3.061408 2.974063 2.936704 2.905341 2.653853 2.720109 2.671112 2.671974 2.816803 2.576488 2.652778 2.625508 2.605219 2.661617 2.787973 2.694659 2.719883 2.674043 2.763100 2.616051 2.669933 2.739945 2.802046 2.708148 2.750772 2.776322 2.724441 2.851186 2.694267 2.800799 2.824702 2.782065 2.805120 2.904053 2.954779 2.874219 3.019002 3.323481 4.138107 3.696624 57.412519 57.415305 57.418133 57.410219 57.402766 57.409517 57.410004 57.413798 57.379047 57.389686 57.374205 57.374909 57.374484 57.380226 57.390512 57.397001 80.071322 80.070452 7.332662752104D+02 PT6240.400S 2017-12-21T09:18:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.157860 -0.157861 -0.002835 -0.002837 -0.492847 -0.492848 -0.402354 -0.402356 -0.373961 -0.373963 -0.324032 -0.324031 -0.402440 -0.402430 -0.334168 -0.334171 -0.706927 -0.706927 0.199712 0.199712 0.219011 0.190960 0.219011 0.190959 0.196871 0.198398 0.196871 0.198398 0.191285 0.191100 0.191284 0.191099 0.187648 0.188275 0.187647 0.188275 0.193394 0.192586 0.193391 0.192584 0.184266 0.228863 0.184266 0.228863 0.210446 0.217353 0.207261 0.210446 0.217353 0.207260 0.00000 -9.90680 -9.90458 -9.90449 -9.88556 -9.88548 -9.88387 -9.88387 -9.88313 -9.88313 -9.87816 -9.87816 -9.87391 -9.87391 -0.84609 -0.80931 -0.73905 -0.70712 -0.70064 -0.66913 -0.65917 -0.65594 -0.63237 -0.59888 -0.56260 -0.55819 -0.54689 -0.52449 -0.50993 -0.49227 -0.48959 -0.47810 -0.44424 -0.41649 -0.41371 -0.40036 -0.40026 -0.39062 -0.38984 -0.38102 -0.37398 -0.36905 -0.36788 -0.36265 -0.35220 -0.35193 -0.33528 -0.32766 -0.32296 -0.31961 -0.31582 -0.30449 -0.29551 -0.29493 -0.29428 -0.29126 -0.28046 -0.27745 -0.27526 -0.27355 -0.27136 -0.26909 -0.26880 -0.25286 -0.24626 -0.15469 -0.15436 0.07260 0.08493 0.08771 0.09279 0.09894 0.10227 0.11100 0.11363 0.11410 0.11415 0.12205 0.12842 0.13180 0.13569 0.13666 0.13971 0.14350 0.15145 0.15240 0.15679 0.16352 0.16726 0.16977 0.17260 0.17440 0.17548 0.17632 0.18422 0.18643 0.19122 0.19526 0.19744 0.20037 0.20471 0.20701 0.21020 0.21052 0.21456 0.21656 0.22459 0.22868 0.23147 0.23808 0.24016 0.24840 0.25199 0.25280 0.25488 0.26680 0.27652 0.27840 0.28685 0.28779 0.29327 0.29744 0.30931 0.31273 0.31277 0.32341 0.32420 0.33650 0.34140 0.35006 0.35243 0.36625 0.36926 0.37476 0.38949 0.39123 0.39920 0.40132 0.40855 0.41851 0.42047 0.42104 0.42797 0.44016 0.44519 0.45035 0.46391 0.47040 0.47215 0.48770 0.48806 0.50210 0.50493 0.52527 0.53462 0.54391 0.57276 0.57496 0.60440 0.61915 0.63012 0.63424 0.67199 0.69406 0.72983 0.75545 0.77477 0.81676 0.83947 0.84364 0.86483 0.86920 0.87865 0.91162 0.91530 0.93675 0.94902 0.95481 0.96031 0.96724 0.98703 0.99448 1.00781 1.01426 1.03567 1.03919 1.05062 1.05291 1.06772 1.06916 1.07777 1.09592 1.10195 1.10531 1.11390 1.11745 1.12059 1.12357 1.14689 1.15194 1.16452 1.17882 1.18572 1.20951 1.21714 1.23933 1.24520 1.25464 1.26661 1.27578 1.28859 1.32309 1.32444 1.34900 1.37027 1.42448 1.43138 1.46261 1.47819 1.57883 1.67425 1.70824 22.47038 22.52296 22.53166 22.57373 22.59709 22.60975 22.62658 22.63438 22.65339 22.66327 22.66972 22.68164 22.68292 22.69404 22.70815 22.73656 31.58110 31.60975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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-0.01528 -0.05758 -0.05614 0.02879 0.05835 -0.06320 -0.04023 -0.03152 -0.05602 0.06229 0.03884 -0.00149 -0.00577 -0.01275 -0.00010 -0.01166 0.00828 0.01054 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.15942 0.83080 0.82519 0.81771 0.92123 0.89577 1.18595 0.08026 0.06260 0.35672 1.15942 0.83080 0.82519 0.81770 0.92121 0.89577 1.18598 0.08023 0.06260 0.35676 1.17439 0.81400 0.72828 0.55701 0.85666 0.81864 0.90130 0.02208 -0.01294 0.12855 1.17439 0.81400 0.72828 0.55701 0.85667 0.81864 0.90129 0.02209 -0.01294 0.12854 1.17427 0.81417 0.72079 0.64843 0.88894 0.85657 0.92111 0.16193 0.10333 0.21723 1.17427 0.81417 0.72079 0.64843 0.88894 0.85656 0.92111 0.16194 0.10333 0.21723 1.17429 0.81424 0.72195 0.63133 0.87911 0.88393 0.89453 0.09237 0.13397 0.16792 1.17429 0.81424 0.72195 0.63133 0.87911 0.88393 0.89453 0.09237 0.13396 0.16792 1.17430 0.81411 0.73015 0.63748 0.87799 0.85281 0.91157 0.08549 0.11846 0.18292 1.17430 0.81411 0.73015 0.63748 0.87799 0.85281 0.91159 0.08549 0.11846 0.18292 1.17434 0.81416 0.72991 0.64417 0.83021 0.91999 0.87685 0.06999 0.11780 0.15807 1.17434 0.81416 0.72991 0.64417 0.83020 0.92000 0.87687 0.06998 0.11779 0.15808 1.17431 0.81420 0.72324 0.63615 0.89054 0.88660 0.87562 0.16779 0.14686 0.11011 1.17431 0.81420 0.72324 0.63614 0.89054 0.88660 0.87561 0.16782 0.14686 0.11008 1.17430 0.81431 0.72500 0.59935 0.90235 0.88328 0.86801 0.13806 0.11904 0.11018 1.17430 0.81431 0.72500 0.59935 0.90236 0.88327 0.86800 0.13809 0.11903 0.11015 1.17426 0.81436 0.72442 0.68777 0.89730 0.88722 0.91392 0.19258 0.17611 0.22651 1.17426 0.81436 0.72442 0.68777 0.89731 0.88722 0.91391 0.19259 0.17610 0.22650 0.51019 0.30610 0.51019 0.30609 0.51125 0.27587 0.51803 0.27937 0.51125 0.27587 0.51803 0.27937 0.51509 0.28990 0.51339 0.29386 0.51509 0.28990 0.51339 0.29386 0.50976 0.30377 0.51810 0.28036 0.50976 0.30376 0.51810 0.28037 0.51943 0.27130 0.51191 0.30983 0.51943 0.27129 0.51191 0.30983 0.51588 0.28533 0.51303 0.28955 0.51588 0.28534 0.51303 0.28954 0.51389 0.29823 0.51264 0.26088 0.51389 0.29823 0.51264 0.26088 0.51097 0.28362 0.51132 0.27317 0.51103 0.28445 0.51097 0.28362 0.51132 0.27317 0.51103 0.28445 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.135644 -0.135653 0.012043 0.012029 -0.506773 -0.506780 -0.393623 -0.393625 -0.385277 -0.385279 -0.335489 -0.335492 -0.425413 -0.425409 -0.333866 -0.333869 -0.694457 -0.694457 0.183715 0.183719 0.212876 0.202599 0.212875 0.202603 0.195011 0.192756 0.195011 0.192758 0.186473 0.201536 0.186476 0.201534 0.209273 0.178257 0.209279 0.178255 0.198790 0.197421 0.198784 0.197423 0.187880 0.226476 0.187880 0.226480 0.205409 0.215516 0.204521 0.205408 0.215516 0.204521 0.00000 6.30118804e-05 1.64904163e-01 2.19372480e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 0.4191 0.0001 0.4191 -115.0625 -112.4303 -115.4490 -0.0006 3.7823 0.0003 -0.7486 1.8836 -1.1351 -0.0006 3.7823 0.0003 -0.0034 25.9423 -0.0163 -0.0022 21.3652 -0.0036 -0.0031 9.2758 -0.0044 -2.1927 -5696.2232 -2924.1701 -613.3359 0.0016 81.7183 0.0232 -0.2271 10.9092 -0.2314 -1479.6652 -1046.9324 -597.7604 -0.0882 13.2974 0.0115 0 -737.3475718 3.715E-9 8.715E-6 -0.5565383,1.4004435,-0.8439052,-0.0004235,2.8120127,0.0002098 C01 [X(C16H32N2)] 0.000063 0.1649042 0.0000219 @ 0.000006049 -0.000007762 -0.000003667 -0.000006596 -0.000007681 0.000002206 0.000010685 0.000008120 0.000009805 -0.000010856 0.000007688 -0.000009947 -0.000005672 -0.000005298 -0.000007702 0.000006704 -0.000006696 0.000007647 0.000002743 0.000006780 -0.000001351 -0.000002900 0.000006484 0.000001436 0.000001667 -0.000001632 0.000006749 -0.000002607 -0.000001770 -0.000006660 -0.000010038 0.000008311 -0.000018086 0.000009148 0.000008547 0.000019110 0.000009355 -0.000004552 -0.000018151 -0.000008525 -0.000003953 0.000018609 -0.000003909 -0.000003903 -0.000007218 0.000003974 -0.000003832 0.000007025 -0.000005349 0.000002524 -0.000016770 0.000005277 0.000002563 0.000016671 0.000005952 -0.000002640 -0.000005710 -0.000005763 -0.000002823 0.000005720 0.000000157 -0.000000139 -0.000007546 0.000004702 -0.000001739 -0.000009439 -0.000000293 -0.000000112 0.000007551 -0.000003615 -0.000002744 0.000009858 0.000000323 -0.000002013 -0.000004920 0.000006640 -0.000002267 -0.000000502 -0.000000240 -0.000002127 0.000004895 -0.000006720 -0.000002198 0.000000532 0.000006212 0.000001245 -0.000005505 0.000000054 -0.000000114 -0.000004988 -0.000006325 0.000001146 0.000005595 -0.000001061 0.000000341 0.000004726 0.000005439 0.000003428 -0.000012935 0.000012913 -0.000001213 -0.000002784 -0.000005617 0.000005126 0.000012526 -0.000012877 -0.000001157 0.000002925 0.000004739 -0.000002548 -0.000015046 0.000006668 0.000002735 -0.000016445 -0.000003707 -0.000001976 0.000015397 -0.000006687 0.000002866 0.000016317 -0.000010260 0.000001897 -0.000017666 -0.000001908 -0.000000080 -0.000019649 0.000010312 0.000001883 0.000017725 0.000001804 -0.000000136 0.000019582 -0.000001605 -0.000000683 -0.000018221 -0.000007836 0.000002931 -0.000021420 -0.000001813 -0.000001572 -0.000025741 0.000001627 -0.000000675 0.000018215 0.000007863 0.000002930 0.000021476 0.000001771 -0.000001509 0.000025771 220.18459999999993 AuxInfo=1/0/N:17,18,15,16,13,14,7,8,5,6,11,12,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:50NNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s1;s2;s11;s12;s13;s14;s15;s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000231572 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H32N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,7,8,5,6,11,12,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:50NNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s1;s2;s11;s12;s13;s14;s15;s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24233.inp" -scrdir="/scratch/" chk=000231572-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231572 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000015 0.023174 0.007741 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.396401e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1449.9567035892 244 560 244 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:17,18,15,16,13,14,7,8,5,6,11,12,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:50NNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s1;s2;s11;s12;s13;s14;s15;s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.926108 0.000000 1.499556 2.508238 0.000000 2.508270 1.499553 1.563528 0.000000 2.523037 3.875328 1.549551 2.554633 0.000000 3.875350 2.523056 2.554633 1.549552 2.957492 0.000000 3.898036 4.378812 2.569375 3.001316 1.543911 2.538509 0.000000 4.378822 3.898052 3.001314 2.569382 2.538506 1.543913 1.538946 0.000000 1.481654 2.481246 2.436876 2.885961 3.826768 4.322724 5.006162 5.235889 0.000000 2.481254 1.481651 2.885941 2.436861 4.322691 3.826770 5.235867 5.006153 1.528852 0.000000 1.488505 4.338136 2.513304 3.871639 2.967857 5.064491 4.427714 5.304850 2.454382 3.809782 0.000000 4.338186 1.488503 3.871640 2.513350 5.064529 2.967897 5.304888 4.427791 3.809772 2.454387 5.787426 0.000000 2.544004 5.293501 3.896401 5.041503 4.363454 6.389132 5.879187 6.681259 3.021960 4.377267 1.547316 6.654080 0.000000 5.293461 2.543987 5.041435 3.896417 6.389106 4.363498 6.681252 5.879256 4.377167 3.021939 6.653961 1.547316 7.364853 0.000000 3.054677 5.616543 4.408751 5.266009 4.708400 6.667503 6.244864 6.867498 3.629523 4.617451 2.586448 6.808552 1.545058 7.619110 0.000000 5.616402 3.054668 5.265866 4.408739 6.667390 4.708446 6.867423 6.244899 4.617294 3.629507 6.808263 2.586451 7.618912 1.545058 8.162495 0.000000 4.502789 6.896120 5.914395 6.702664 6.247700 8.147751 7.783524 8.388897 4.797022 5.725771 3.961124 8.001980 2.571542 8.657124 1.543378 9.229715 0.000000 6.895905 4.502756 6.702476 5.914365 8.147597 6.247754 8.388804 7.783569 5.725525 4.796952 8.001590 3.961127 8.656804 2.571541 9.229614 1.543379 10.149110 0.000000 2.160602 2.720341 1.124128 2.168468 2.181836 2.771378 2.804587 3.354098 2.688282 3.252072 2.845693 4.091058 4.302168 5.062069 5.119438 4.949066 6.577023 6.339417 0.000000 2.720384 2.160605 2.168474 1.124127 2.771385 2.181832 3.354108 2.804598 3.252073 2.688242 4.091125 2.845812 5.062215 4.302260 4.949293 5.119486 6.339692 6.577056 3.080135 0.000000 2.730202 4.198313 2.173541 2.826351 1.109136 3.375714 2.189316 2.829524 4.106437 4.480560 3.226143 5.267041 4.361091 6.666915 4.332018 7.173591 5.835092 8.653758 3.094403 2.578962 0.000000 2.790508 4.690022 2.192588 3.518636 1.104372 3.955130 2.161646 3.482406 4.150420 4.963734 2.642363 5.990119 4.033630 7.220029 4.573936 7.365097 6.064409 8.792826 2.520129 3.788241 1.781092 0.000000 4.198337 2.730210 2.826359 2.173544 3.375726 1.109137 2.829531 2.189315 4.480611 4.106456 5.266968 3.226097 6.666897 4.361047 7.173660 4.331988 8.653864 5.835074 2.578964 3.094401 4.062421 4.191827 0.000000 4.690044 2.790544 3.518630 2.192582 3.955122 1.104371 3.482407 2.161648 4.963761 4.150420 5.990095 2.642444 7.220085 4.033759 7.365256 4.574104 8.793044 6.064604 3.788234 2.520107 4.191802 4.997539 1.781095 0.000000 4.698364 5.433001 3.521811 4.004004 2.181390 3.505476 1.107193 2.190391 5.934819 6.227089 5.028422 6.316441 6.407782 7.733375 6.675139 7.962250 8.180844 9.487449 3.814528 4.169591 2.507019 2.488160 3.846825 4.327559 0.000000 4.231531 4.573653 2.848794 3.416076 2.180368 2.820662 1.109625 2.174638 5.183773 5.507606 4.639973 5.539465 6.169322 6.773524 6.775823 6.707743 8.308101 8.181859 2.625120 4.049663 3.100674 2.473717 2.659275 3.815326 1.780196 0.000000 5.433007 4.698381 4.003999 3.521815 3.505474 2.181390 2.190392 1.107193 6.227112 5.934814 6.316383 5.028486 7.733361 6.407853 7.962314 6.675193 9.487531 8.180923 4.169575 3.814538 3.846821 4.327559 2.507009 2.488168 2.548413 2.498770 0.000000 4.573677 4.231560 3.416081 2.848809 2.820662 2.180369 2.174638 1.109624 5.507626 5.183764 5.539481 4.640108 6.773593 6.169457 6.707882 6.775916 8.182020 8.308208 4.049661 2.625143 2.659269 3.815321 3.100673 2.473709 2.498770 3.088588 1.780195 0.000000 2.158896 2.761283 2.736779 3.320947 4.168977 4.531462 5.191701 5.516941 1.120958 2.168859 2.773322 4.094495 3.478954 4.449829 4.425577 4.302289 5.539532 5.329762 2.503093 3.973569 4.697895 4.363896 4.410015 5.235744 6.168834 5.127439 6.410056 5.986958 0.000000 2.119331 3.422085 3.397569 3.875390 4.635735 5.365676 5.942146 6.223330 1.104087 2.150259 2.652480 4.597680 2.596351 4.991679 3.103777 5.299933 4.009751 6.221935 3.710305 4.041880 4.766452 4.838827 5.577157 5.958390 6.800384 6.171233 7.248104 6.394446 1.798382 0.000000 2.761296 2.158895 3.320902 2.736728 4.531391 4.168932 5.516874 5.191642 2.168862 1.120958 4.094567 2.773404 4.450032 3.479056 4.302560 4.425657 5.330147 5.539578 3.973546 2.503008 4.409921 5.235681 4.697870 4.363846 6.409987 5.986898 6.168779 5.127377 3.093057 2.449305 0.000000 3.422090 2.119330 3.875382 3.397559 5.365656 4.635751 6.223325 5.942151 2.150257 1.104086 4.597680 2.652423 4.991760 2.596268 5.300065 3.103775 6.222173 4.009680 4.041900 3.710258 5.577109 5.958378 4.766494 4.838840 7.248096 6.394450 6.800396 6.171229 2.449299 2.468817 1.798379 0.000000 2.112207 4.915985 2.702285 4.126927 2.525615 5.130673 3.979750 5.041328 3.396014 4.589356 1.103057 6.331781 2.147955 7.365842 2.828351 7.575091 4.239601 8.855988 3.151597 4.233773 2.671273 1.951448 5.415325 6.098880 4.368200 4.294659 6.025089 5.202689 3.757279 3.667753 4.757638 5.488158 0.000000 2.164527 4.597198 2.832501 4.273775 3.379343 5.312827 4.639980 5.622319 2.749289 4.191806 1.122771 6.083424 2.188457 6.816475 3.541715 6.713914 4.757208 7.840584 2.705771 4.743020 3.930765 2.895296 5.280529 6.298727 5.286302 4.581654 6.540150 6.051988 2.594288 3.036822 4.723085 4.837248 1.790298 0.000000 4.916026 2.112208 4.126924 2.702341 5.130720 2.525677 5.041378 3.979859 4.589343 3.396017 6.331750 1.103056 7.365924 2.147959 7.575356 2.828350 8.856344 4.239623 4.233685 3.151740 5.415417 6.098907 2.671200 1.951602 6.025165 5.202671 4.368294 4.294841 4.757567 5.488155 3.757343 3.667712 6.759394 6.559370 0.000000 4.597355 2.164534 4.273861 2.832588 5.312959 3.379381 5.622426 4.640092 4.191862 2.749311 6.083581 1.122771 6.816772 2.188454 6.714394 3.541715 7.841178 4.757205 4.743032 2.705957 5.280704 6.298853 3.930719 2.895313 6.540286 6.052037 5.286381 4.581835 4.723074 4.837310 2.594403 3.036735 6.559573 6.560375 1.790298 0.000000 2.893760 5.253487 4.311256 5.316106 5.080992 6.729717 6.552705 7.242946 2.796099 4.158355 2.203452 6.562404 1.108296 7.048428 2.182157 7.224615 2.788389 8.109157 4.575072 5.427551 5.172732 4.841759 6.919835 7.504051 7.199737 6.753461 8.287105 7.399111 3.117414 2.085881 4.330768 4.542556 3.081028 2.515885 7.362919 6.783964 0.000000 3.464453 6.283505 4.660556 5.950066 4.902797 7.201393 6.375296 7.356105 4.021203 5.437877 2.155788 7.683607 1.109752 8.394732 2.181248 8.552955 2.810344 9.569460 4.952456 6.011047 4.944448 4.340487 7.420424 8.098523 6.783808 6.595079 8.370142 7.481855 4.303533 3.618727 5.554980 6.029331 2.421561 2.472177 8.346862 7.885167 1.767428 0.000000 5.253432 2.893726 5.316026 4.311251 6.729672 5.081015 7.242922 6.552749 4.158228 2.796054 6.562294 2.203451 7.048441 1.108298 7.224817 2.182156 8.109498 2.788362 5.427408 4.575131 6.919827 7.503977 5.172689 4.841848 8.287100 7.399034 7.199785 6.753562 4.330533 4.542446 3.117517 2.085742 7.362848 6.783693 3.081032 2.515887 6.620507 8.100209 0.000000 6.283503 3.464443 5.950032 4.660602 7.201418 4.902869 7.356148 6.375417 5.437792 4.021182 7.683530 2.155792 8.394784 1.109751 8.553231 2.181249 9.569869 2.810367 6.010919 4.952597 7.420505 8.098514 4.944407 4.340648 8.370217 7.481821 6.783930 6.595284 5.554784 6.029258 4.303642 3.618617 8.346835 7.884895 2.421582 2.472167 8.100234 9.440877 1.767427 0.000000 3.338974 5.988429 4.450146 5.362886 4.375305 6.626912 5.867829 6.576343 4.269470 5.199062 2.801818 7.180407 2.174626 8.162237 1.109215 8.743786 2.184402 9.917893 5.247946 4.955194 3.846184 4.174675 7.206871 7.352997 6.129545 6.492296 7.646778 6.329144 5.068581 3.965848 4.839354 6.018905 2.594276 3.820378 7.839426 7.039043 3.092113 2.522807 7.876016 9.060936 0.000000 2.694134 4.850406 4.031174 4.593613 4.520326 6.055054 6.005989 6.391195 3.110720 3.802158 2.810106 5.919822 2.172760 6.734069 1.106265 7.417886 2.189796 8.493127 4.850040 4.167165 4.076849 4.648303 6.638929 6.636252 6.533681 6.603547 7.498331 6.170231 4.085959 2.626450 3.320687 4.501427 3.185165 3.829609 6.733682 5.731189 2.549172 3.089550 6.314713 7.617215 1.767195 0.000000 5.988358 3.339025 5.362812 4.450200 6.626873 4.375420 6.576338 5.867935 5.198981 4.269505 7.180173 2.801847 8.162087 2.174625 8.743836 1.109214 9.918029 2.184403 4.955027 5.248060 7.206877 7.352912 3.846208 4.174921 7.646785 6.329067 6.129667 6.492461 4.839178 6.018841 5.068688 3.965889 7.839211 7.038608 2.594300 3.820392 7.875862 9.060696 3.092112 2.522789 9.222158 8.024927 0.000000 4.850185 2.694090 4.593385 4.031085 6.054837 4.520290 6.391012 6.005917 3.801970 3.110701 5.919441 2.810080 6.733777 2.172758 7.417767 1.106265 8.493106 2.189801 4.166866 4.849998 6.638747 6.635992 4.076768 4.648383 7.498149 6.170000 6.533628 6.603518 3.320389 4.501286 4.086011 2.626529 6.733308 5.730634 3.185112 3.829593 6.314442 7.616844 2.549190 3.089548 8.024743 6.771791 1.767193 0.000000 4.720862 6.862226 6.204839 6.909546 6.778318 8.415958 8.312205 8.842523 4.667886 5.555913 4.288070 7.915064 2.839082 8.379098 2.198464 8.905114 1.106999 9.684094 6.774150 6.625830 6.467702 6.647479 8.853833 9.020494 8.823320 8.763956 9.944040 8.701151 5.337631 3.710972 5.217034 5.863231 4.806082 4.951122 8.844539 7.794812 2.602293 3.179024 7.727605 9.298011 3.110840 2.559992 9.683128 8.168362 0.000000 5.136128 7.351444 6.481686 7.107917 6.725636 8.535407 8.224517 8.718970 5.475846 6.194075 4.782373 8.333169 3.535434 9.034081 2.202795 9.760713 1.105804 10.691154 7.262968 6.582342 6.150956 6.640571 9.152630 9.092088 8.561506 8.861466 9.816984 8.375702 6.334271 4.720320 5.614937 6.711218 4.948119 5.682511 9.194770 8.025808 3.808931 3.824878 8.459151 9.869609 2.534110 2.537648 10.454681 9.112661 1.786549 0.000000 5.118679 7.714672 6.485151 7.445479 6.678324 8.837022 8.208263 8.974649 5.515565 6.599414 4.282096 8.904254 2.842631 9.574175 2.201700 10.045777 1.107033 10.966247 7.065271 7.149622 6.319859 6.319257 9.288426 9.561810 8.521413 8.676255 10.053432 8.811463 6.129786 4.764078 6.302070 7.105897 4.431361 4.943916 9.718393 8.808108 3.144369 2.629081 9.059446 10.522937 2.553705 3.115849 10.704198 9.242756 1.785575 1.787211 0.000000 6.861945 4.720786 6.909302 6.204760 8.415742 6.778326 8.842373 8.312197 5.555593 4.667766 7.914618 4.288062 8.378717 2.839092 8.904948 2.198464 9.684039 1.106998 6.625509 6.774131 8.853661 9.020208 6.467646 6.647624 9.943897 8.700938 8.823347 8.764007 5.216564 5.862913 5.337644 3.710848 8.844130 7.794175 4.806094 4.951119 7.727198 9.297550 2.602277 3.179077 9.682931 8.168303 3.110840 2.559985 9.123018 10.212942 10.513473 0.000000 7.351201 5.136108 7.107709 6.481651 8.535220 6.725689 8.718844 8.224542 6.193833 5.475799 8.332712 4.782376 9.033676 3.535433 9.760526 2.202796 10.691052 1.105804 6.582047 7.262989 9.152489 9.091828 6.150944 6.640772 9.816862 8.375509 8.561568 8.861549 5.614558 6.710987 6.334324 4.720309 9.194334 8.025141 4.948130 5.682510 8.458732 9.869094 3.808917 3.824888 10.454454 9.112613 2.534101 2.537663 10.212896 11.315490 11.437154 1.786548 0.000000 7.714505 5.118658 7.445342 6.485162 8.836938 6.678430 8.974632 8.208384 6.599186 5.515489 8.903925 4.282107 9.573918 2.842616 10.045754 2.201700 10.966327 1.107033 7.149392 7.065355 9.288394 9.561662 6.319876 6.319506 10.053438 8.811371 8.521573 8.676447 6.301708 7.105665 6.129833 4.763958 9.718110 8.807566 4.431413 4.943909 9.059154 10.522594 3.144308 2.629090 10.704151 9.242852 2.553716 3.115853 10.513598 11.437349 11.830081 1.785574 1.787211 0.000000 C16H32N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:17,18,15,16,13,14,7,8,5,6,11,12,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:50NNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s1;s2;s11;s12;s13;s14;s15;s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4489445 0.2411340 0.1737484 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 72864 LenC2= 13379 LenP2D= 41895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.14D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 235 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -736.914449694456 -737.047314333559 -0.132864639103 -737.343844288583 -0.296529955024 -737.343257287914 0.000587000669 -737.346679271931 -0.003421984017 -737.346790159766 -0.000110887835 -737.346800511079 -0.000010351314 -737.347605742586 -0.000805231507 -737.347607358741 -0.000001616154 -737.347607323445 0.000000035296 -737.347607476642 -0.000000153198 -737.347607479018 -0.000000002376 -737.347607479359 -0.000000000341 -737.347607479392 -0.000000000033 -737.347607479397 -0.000000000005 -737.347607479 15 7.332661122388e+02 -4.610892371481e+03 1.690321948173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274537. IVT= 200602 IEndB= 200602 NGot= 939524096 MDV= 492602500 LenX= 492602500 LenY= 492542523 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454088317. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 1.60D+02 2.21D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.26D+01 4.22D-01. 150 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 3.43D-02 1.57D-02. 150 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 6.43D-06 2.23D-04. 54 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.76D-10 1.14D-06. 3 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 7.56D-15 5.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 657 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.195 0.000 192.635 4.232 0.000 154.356 289.734 0.000 287.311 3.509 0.001 271.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4792.400S 2017-12-21T09:39:00.000+01:00 -13.97667 -13.97667 -9.91440 -9.91434 -9.90680 -9.90680 -9.90458 -9.90449 -9.88557 -9.88548 -9.88388 -9.88387 -9.88314 -9.88313 -9.87816 -9.87816 -9.87391 -9.87391 -0.84609 -0.80931 -0.73905 -0.70712 -0.70064 -0.66913 -0.65917 -0.65595 -0.63237 -0.59888 -0.56260 -0.55819 -0.54689 -0.52449 -0.50993 -0.49227 -0.48959 -0.47810 -0.44425 -0.41649 -0.41372 -0.40036 -0.40026 -0.39062 -0.38984 -0.38102 -0.37398 -0.36905 -0.36788 -0.36265 -0.35220 -0.35194 -0.33528 -0.32766 -0.32296 -0.31961 -0.31582 -0.30449 -0.29550 -0.29493 -0.29428 -0.29126 -0.28046 -0.27745 -0.27526 -0.27355 -0.27136 -0.26909 -0.26880 -0.25286 -0.24627 -0.15469 -0.15436 0.07259 0.08493 0.08771 0.09279 0.09894 0.10227 0.11100 0.11363 0.11410 0.11415 0.12205 0.12842 0.13180 0.13569 0.13666 0.13971 0.14350 0.15145 0.15240 0.15679 0.16352 0.16726 0.16976 0.17259 0.17440 0.17548 0.17632 0.18422 0.18643 0.19122 0.19526 0.19744 0.20037 0.20471 0.20701 0.21019 0.21052 0.21456 0.21656 0.22459 0.22868 0.23146 0.23808 0.24016 0.24840 0.25199 0.25280 0.25488 0.26680 0.27652 0.27840 0.28685 0.28779 0.29327 0.29744 0.30931 0.31273 0.31277 0.32341 0.32420 0.33650 0.34140 0.35006 0.35243 0.36624 0.36926 0.37476 0.38949 0.39123 0.39920 0.40132 0.40854 0.41851 0.42047 0.42104 0.42797 0.44015 0.44519 0.45035 0.46391 0.47040 0.47215 0.48770 0.48806 0.50209 0.50493 0.52526 0.53462 0.54391 0.57276 0.57495 0.60439 0.61915 0.63012 0.63423 0.67199 0.69405 0.72983 0.75544 0.77477 0.81676 0.83946 0.84364 0.86482 0.86920 0.87864 0.91162 0.91530 0.93675 0.94902 0.95481 0.96031 0.96724 0.98703 0.99448 1.00781 1.01426 1.03567 1.03919 1.05061 1.05291 1.06772 1.06916 1.07776 1.09592 1.10195 1.10531 1.11390 1.11744 1.12059 1.12357 1.14689 1.15194 1.16451 1.17882 1.18572 1.20951 1.21713 1.23933 1.24520 1.25463 1.26661 1.27578 1.28859 1.32309 1.32444 1.34900 1.37027 1.42448 1.43138 1.46261 1.47819 1.57883 1.67425 1.70824 22.47038 22.52296 22.53166 22.57373 22.59709 22.60975 22.62658 22.63438 22.65339 22.66327 22.66972 22.68164 22.68292 22.69404 22.70815 22.73656 31.58110 31.60975 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.135645 -0.135654 0.011985 0.011967 -0.506728 -0.506734 -0.393645 -0.393644 -0.385283 -0.385288 -0.335497 -0.335498 -0.425409 -0.425407 -0.333867 -0.333871 -0.694451 -0.694451 0.183740 0.183746 0.212870 0.202591 0.212869 0.202595 0.195016 0.192765 0.195016 0.192766 0.186482 0.201539 0.186486 0.201539 0.209272 0.178263 0.209278 0.178262 0.198790 0.197422 0.198784 0.197425 0.187881 0.226477 0.187881 0.226481 0.205407 0.215515 0.204519 0.205407 0.215515 0.204519 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C C C C C C C C C -0.135645 -0.135654 0.195725 0.195713 -0.091267 -0.091270 -0.005864 -0.005862 0.002739 0.002737 0.052039 0.052042 -0.029197 -0.029198 0.080490 0.080491 -0.069010 -0.069010 0.00000 -6.17273328e-05 1.64925641e-01 9.90948076e-06 2.07194875e+02 -3.39646034e-04 1.92635391e+02 4.23150681e+00 2.19649234e-04 1.54355737e+02 -3.9936 -0.0006 -0.0006 0.0001 7.4938 14.5793 24.8278 28.5397 41.7121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2293 28.0808 40.0766 50.5120 69.1449 69.2929 88.5736 107.4367 146.2453 189.6002 208.9120 209.6431 224.8070 234.2872 248.1740 266.1383 276.9320 285.4271 296.5107 297.7422 366.3936 394.6244 397.6645 413.9202 424.0970 428.4172 472.1337 507.9537 559.5864 581.1567 601.9216 733.5653 737.6689 762.8833 771.6027 802.6804 821.2463 821.2715 847.0109 847.9401 867.3501 880.2255 902.9064 911.3709 949.3576 951.3650 958.9163 984.9778 1000.2020 1013.6282 1014.6607 1050.7935 1054.0527 1064.2034 1067.3109 1078.0863 1089.5270 1106.9802 1112.5858 1116.8638 1121.2848 1124.4346 1134.2303 1139.0683 1169.5306 1176.5987 1190.8301 1211.6911 1220.9129 1230.9803 1239.3316 1241.6577 1248.3581 1253.7304 1254.5292 1284.9224 1286.0057 1288.4492 1294.2399 1300.5693 1306.6664 1308.6813 1309.0639 1325.5545 1339.3236 1340.4599 1351.5007 1356.3197 1357.3465 1362.8946 1375.9285 1384.0076 1384.5134 1387.1201 1389.3176 1389.6091 1457.1957 1459.5669 1462.1722 1462.5555 1466.2178 1470.1578 1471.8971 1473.6101 1475.2169 1477.6383 1478.3641 1478.9429 1479.3414 1479.6558 1490.4865 1490.7150 2809.1847 2821.7463 2826.3106 2830.5598 2842.2931 2857.7281 2967.4042 2967.4556 2967.6770 2968.5647 2971.6179 2971.7461 2977.3060 2977.7284 2978.6953 2978.7736 3009.5896 3009.6738 3027.5700 3033.5666 3034.5617 3034.7493 3041.7465 3047.3291 3049.4794 3050.1190 3060.5869 3060.7378 3066.9069 3067.3010 3068.3745 3068.3887 3.3352 3.4663 3.0762 2.9883 1.8053 1.8358 2.4451 2.5775 2.3903 2.2457 2.5065 3.1031 1.2756 1.4027 2.1461 2.3044 2.0124 1.8547 1.7247 2.5385 2.0805 4.1834 2.9566 2.8253 3.0896 3.3897 2.9081 2.0372 2.5015 2.8806 2.2836 1.2349 1.1789 2.0480 1.9277 2.1865 1.8808 1.8035 1.8230 1.7499 1.5128 1.4429 1.4999 2.3500 1.3840 1.3121 2.3036 1.7569 2.0354 2.3732 3.0878 2.5038 2.6044 1.8600 1.3492 1.6122 2.3245 3.0469 2.2813 2.0276 2.1925 2.1882 2.2166 2.1343 2.3935 2.2294 2.4233 1.4696 1.3103 1.3404 1.5055 1.3388 1.2729 1.3318 1.3226 1.1666 1.1126 1.1596 1.2627 1.3995 1.3004 1.2784 1.2045 1.5085 1.4531 1.5147 1.5446 1.5927 1.4984 1.4988 1.2736 1.3535 1.4792 1.3006 1.2183 1.2379 1.0834 1.0868 1.0876 1.0835 1.0809 1.0806 1.0695 1.0719 1.0639 1.0588 1.0473 1.0585 1.0881 1.0737 1.0879 1.0881 1.0758 1.0779 1.0717 1.0769 1.0706 1.0700 1.0380 1.0383 1.0592 1.0660 1.0582 1.0580 1.0638 1.0637 1.0635 1.0638 1.0951 1.0951 1.0960 1.0988 1.0987 1.0993 1.0885 1.0905 1.0919 1.0981 1.0914 1.0909 1.0992 1.0987 1.0990 1.0990 0.0012 0.0016 0.0029 0.0045 0.0051 0.0052 0.0113 0.0175 0.0301 0.0476 0.0645 0.0804 0.0380 0.0454 0.0779 0.0962 0.0909 0.0890 0.0893 0.1326 0.1646 0.3838 0.2755 0.2852 0.3274 0.3666 0.3819 0.3097 0.4615 0.5732 0.4875 0.3915 0.3780 0.7022 0.6762 0.8300 0.7474 0.7167 0.7706 0.7413 0.6705 0.6587 0.7204 1.1500 0.7350 0.6997 1.2480 1.0043 1.1997 1.4366 1.8730 1.6289 1.7048 1.2411 0.9056 1.1040 1.6258 2.1998 1.6638 1.4902 1.6241 1.6301 1.6801 1.6316 1.9289 1.8184 2.0247 1.2713 1.1508 1.1967 1.3624 1.2161 1.1687 1.2333 1.2264 1.1348 1.0841 1.1342 1.2462 1.3948 1.3081 1.2900 1.2162 1.5616 1.5357 1.6036 1.6623 1.7262 1.6265 1.6403 1.4206 1.5275 1.6706 1.4744 1.3855 1.4084 1.3554 1.3641 1.3700 1.3656 1.3690 1.3761 1.3652 1.3714 1.3641 1.3620 1.3486 1.3640 1.4030 1.3851 1.4239 1.4246 5.0020 5.0567 5.0441 5.0835 5.0958 5.1485 5.3852 5.3870 5.4963 5.5349 5.5056 5.5048 5.5557 5.5569 5.5597 5.5617 5.8442 5.8445 5.9191 5.9577 5.9609 5.9648 5.9339 5.9666 5.9825 6.0188 6.0235 6.0213 6.0913 6.0903 6.0964 6.0964 0.0047 0.0545 0.3019 0.0376 0.2090 0.0320 0.0703 0.6457 1.6050 0.0626 0.2079 0.2904 0.0338 0.0203 1.2158 0.2190 0.0145 5.5819 0.0010 0.1467 1.1835 3.0215 0.2158 2.2897 4.1428 0.0778 1.4545 0.1019 3.0644 0.1477 7.5070 14.5344 2.9104 0.0105 16.7332 0.8655 0.8337 1.3214 9.6938 9.0929 1.8693 0.4769 3.7112 2.7741 0.3024 13.4754 1.9275 0.2536 2.8158 14.8375 6.1747 5.7849 6.4204 1.7026 0.4045 4.0495 2.1859 12.4859 7.1199 10.7814 69.0400 11.4256 3.6251 1.0023 57.1249 21.1546 0.2965 0.0449 2.1139 2.2553 8.4206 7.1200 14.0139 0.1419 12.2627 5.1223 3.0237 9.2652 3.1772 1.4263 0.0351 5.6225 0.0244 1.3864 8.7886 1.8653 4.6714 0.0014 2.7005 16.2784 2.0113 2.2973 0.9163 3.9797 10.8514 11.2572 11.2276 2.4152 6.5421 2.1004 4.9198 10.7969 9.2254 2.6892 10.8793 7.9764 15.5885 0.5067 0.8596 5.7108 16.6130 21.9432 20.2657 64.0905 23.1238 154.2950 22.8956 248.5682 37.3253 39.9558 35.8449 43.1109 44.3329 11.3437 54.7931 38.7923 19.0668 57.0962 14.0069 6.4794 67.6096 60.2833 0.0443 6.7797 41.2833 11.7888 51.6584 68.3459 24.4820 6.3309 150.6704 84.9608 13.2946 131.2217 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.05 0.03 0.01 -0.05 -0.03 -0.01 -0.05 0.01 0.01 -0.05 -0.01 -0.01 -0.05 0.03 0.01 -0.05 -0.03 -0.01 -0.05 0.01 0.01 -0.05 -0.01 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